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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CCD/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.237 4.809
C5H10 2-Pentene, (Z)- rCC 1.561 4.266 2.705
C5H10 2-Pentene, (Z)- rCC 1.338 3.829 2.491
C4H10O Propane, 2-methoxy- rCC 1.519 3.782 2.263
Be2 Beryllium diatomic rBeBe 2.460 4.689 2.229
C4H8S Thiophene, tetrahydro- rCC 1.532 3.401 1.869
C5H10 2-Pentene, (Z)- rCC 1.490 3.209 1.719
C4H10O Propane, 2-methoxy- rCO 1.422 3.071 1.649
C12H8 biphenylene rCC 1.370 2.894 1.524
C4H10O Propane, 2-methoxy- rCH 1.090 2.540 1.450
C4H8S Thiophene, tetrahydro- rCH 1.117 2.448 1.331
Mg2 Magnesium diatomic rMgMg 3.891 2.575 -1.315
Mg2 Magnesium diatomic rMgMg 3.891 2.575 -1.315
C4H10O Propane, 2-methoxy- rCC 1.528 2.787 1.259
HBO Boron hydride oxide rBO 1.200 2.381 1.181
C12H8 biphenylene rCC 1.372 2.449 1.077
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.352 0.922
C5H10 2-Pentene, (Z)- rCH 1.058 1.772 0.714
C4H10O Propane, 2-methoxy- rCH 1.095 1.769 0.674
Be2 Beryllium diatomic rBeBe 2.460 1.791 -0.669
Ne2 Neon dimer rNeNe 3.100 2.605 -0.495
Be2 Beryllium diatomic rBeBe 2.460 2.011 -0.449
C5H10 2-Pentene, (Z)- rCH 1.092 1.534 0.442
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
C4H6O2 2,3-Butanedione rCH 1.114 1.538 0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.528 0.415
C4H8S Thiophene, tetrahydro- rCS 1.835 2.194 0.359
C4H10O Propane, 2-methoxy- rCH 1.095 1.417 0.322
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
FO2 Dioxygen monofluoride rFO 1.649 1.386 -0.263
Al2 Aluminum diatomic rAlAl 2.701 2.957 0.256
Al2 Aluminum diatomic rAlAl 2.701 2.494 -0.208
B2 Boron diatomic rBB 1.590 1.398 -0.192
Si2 Silicon diatomic rSiSi 2.246 2.073 -0.173
K2 Potassium dimer rKK 3.905 4.069 0.164
FO Oxygen monofluoride rFO 1.354 1.502 0.147
CaH Calcium monohydride rHCa 2.003 2.144 0.142
CaH Calcium monohydride rHCa 2.003 2.144 0.142
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
CaCl calcium monochloride rClCa 2.437 2.567 0.131
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
CH3CH2O Ethoxy radical rCC 1.521 1.396 -0.125
C12H8 biphenylene rCC 1.524 1.424 -0.100
BC boron monocarbide rBC 1.491 1.391 -0.100
AlN Aluminum nitride rNAl 1.786 1.687 -0.099
CaOH Calcium monohydroxide rOCa 1.976 2.072 0.096
KH Potassium hydride rHK 2.243 2.336 0.094
CuF Copper monofluoride rCuF 1.745 1.663 -0.082
He2+ helium dimer cation rHeHe 1.081 1.162 0.081
C12H8 biphenylene rCC 1.432 1.512 0.080
Na2 Sodium diatomic rNaNa 3.079 3.158 0.080
KCl Potassium Chloride rKCl 2.667 2.743 0.076
CaF Calcuium monofluoride rFCa 1.967 2.041 0.074
LiO lithium oxide rLiO 1.688 1.615 -0.073
C2 Carbon diatomic rCC 1.243 1.314 0.072
S2Cl2 Disulfur dichloride rSS 1.931 2.002 0.071
PCl5 Phosphorus pentachloride rPCl 2.214 2.146 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaLi lithium sodium rLiNa 2.889 2.950 0.061
PS phosphorus sulfide rPS 1.900 1.839 -0.061
FO2 Dioxygen monofluoride rOO 1.200 1.260 0.060
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
Li2 Lithium diatomic rLiLi 2.673 2.732 0.059
CuH Copper monohydride rHCu 1.463 1.404 -0.058
CuH Copper monohydride rHCu 1.463 1.404 -0.058
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.522 -0.058
BHCl2 Borane, dichloro- rBH 1.130 1.188 0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
LiH Lithium Hydride rLiH 1.595 1.650 0.055
CO Carbon monoxide rCO 1.128 1.182 0.054
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.347 -0.053
BrO Bromine monoxide rOBr 1.718 1.771 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
AlO Aluminum monoxide rAlO 1.618 1.670 0.052
FNO Nitrosyl fluoride rNF 1.512 1.460 -0.052
77 molecules.